benzyl 4-(3,3-difluoropropyl)-5-oxo-1,3-oxazolidine-3-carboxylate

C14H15F2NO4 — CID 174342570

IUPACbenzyl 4-(3,3-difluoropropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESO=C1OCN(C(=O)OCc2ccccc2)C1CCC(F)F
InChIInChI=1S/C14H15F2NO4/c15-12(16)7-6-11-13(18)21-9-17(11)14(19)20-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
InChIKeyJOSJAABNRLFYNE-UHFFFAOYSA-N
MW299.27 g/mol
LogP2.55
Rot. Bonds5

About benzyl 4-(3,3-difluoropropyl)-5-oxo-1,3-oxazolidine-3-carboxylate

benzyl 4-(3,3-difluoropropyl)-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 174342570) has the molecular formula C14H15F2NO4 and a molecular weight of 299.27 g/mol. Its IUPAC name is benzyl 4-(3,3-difluoropropyl)-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3,3-difluoropropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID174342570
Molecular FormulaC14H15F2NO4
Molecular Weight299.27 g/mol
Exact Mass299.10
IUPAC Namebenzyl 4-(3,3-difluoropropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESO=C1OCN(C(=O)OCc2ccccc2)C1CCC(F)F
InChIInChI=1S/C14H15F2NO4/c15-12(16)7-6-11-13(18)21-9-17(11)14(19)20-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
InChIKeyJOSJAABNRLFYNE-UHFFFAOYSA-N
XLogP2.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-(3,3-dimethoxypropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 59168843
benzyl (4S)-4-(4,4-dimethoxybutyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 10947705
benzyl (4R)-5-oxo-4-(sulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 101064250
benzyl (4S)-4-(bromomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 67707384
5-[(4R)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]pentanoic acid
CID 139786436
benzyl (4S)-4-(2-diethoxyphosphanylethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 67742203
benzyl (4S)-4-[3-(dibenzylamino)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 70149500
benzyl (4S)-4-[5-(1,3-dioxolan-2-yl)-3-oxopentyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 15669878
benzyl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 14596285
benzyl (4S)-4-(2-benzhydryloxy-2-oxoethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 101038526
benzyl 4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 3982420
benzyl (4S)-4-[2-(2-nitrophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 10785373

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3,3-difluoropropyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl 4-(3,3-difluoropropyl)-5-oxo-1,3-oxazolidine-3-carboxylate (CID 174342570) is benzyl 4-(3,3-difluoropropyl)-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl 4-(3,3-difluoropropyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl 4-(3,3-difluoropropyl)-5-oxo-1,3-oxazolidine-3-carboxylate is O=C1OCN(C(=O)OCc2ccccc2)C1CCC(F)F.
What is the InChIKey of benzyl 4-(3,3-difluoropropyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is JOSJAABNRLFYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO4/c15-12(16)7-6-11-13(18)21-9-17(11)14(19)20-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2.
What are the key properties of benzyl 4-(3,3-difluoropropyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
benzyl 4-(3,3-difluoropropyl)-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 299.27 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3,3-difluoropropyl)-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 174342570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).